[gmx-developers] Possible merge of common parts for sfactor.c and nsfactor.c

Jochen Hub jhub at gwdg.de
Mon Jul 16 11:14:12 CEST 2012

Am 7/16/12 9:37 AM, schrieb Alexey Shvetsov:
> David van der Spoel писал 2012-07-16 09:51:
>> On 2012-07-14 15:39, Alexey Shvetsov wrote:
>>> Hi all!
>>> There possible common parts in src/gmxlib/sfactor.c and
>>> src/tools/nsfactor.c
>>> src/tools/nsfactor.h (like reading sfactor.dat and nsfactor.dat and some
>>> other possibilities
>>> Are there any objections about merging this parts together?
>> I don't think so. Obviously this can only be done in the master
>> branch. Please take care that the scattering factors are different for
>> neutrons (nsfactor) and photons (how about including electrons too?).
>> --
>> David van der Spoel, Ph.D., Professor of Biology
>> Dept. of Cell & Molec. Biol., Uppsala University.
>> Box 596, 75124 Uppsala, Sweden. Phone:    +46184714205.
>> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> Yes. They are different. But we can add additional 2 fields to
> sfactor.dat for example.

Hi, I just fixed a bug that what introduced when sfactor.dat was *split* 
into sfactor.dat and nsfactor.dat. If you merge the two, please make 
sure that parsing the .dat files is correct, and that you don't 
introduce a similar bug again.


Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189

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